GENERAL INFO

Title: 000079606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -595.027802827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2303 0.6845 -0.4935 2.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9728 -55.7464 -64.4263 0.5159 -4.7390 -8.9650

JOB |

Energies

Energy Value Units
SCF Done: -595.027816858 Eh
Zero-point correction 0.265235 Eh
Thermal correction to Energy 0.278534 Eh
Thermal correction to Enthalpy 0.279479 Eh
Thermal correction to Gibbs Free Energy 0.225557 Eh
Sum of electronic and zero-point Energies -594.762582 Eh
Sum of electronic and thermal Energies -594.749282 Eh
Sum of electronic and thermal Enthalpies -594.748338 Eh
Sum of electronic and thermal Free Energies -594.802260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3307 -0.6311 -0.3754 2.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6460 -57.6270 -62.8125 0.4927 5.2737 9.3094

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